[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 579981
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(nn(c1)CC=C)C)CNC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NCc1cn(nc1C)CC=C
• InChI: InChI=1S/C15H23N5O/c1-5-8-20-10-13(12(2)18-20)9-16-14(11-21-4)15-6-7-17-19(15)3/h5-7,10,14,16H,1,8-9,11H2,2-4H3
• InChIKey: WXDSFHNVQWOAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7259838
• LogD (pH = 7.4): 0.719393
• Log P: 0.9072006
• 摩尔折射率: 106.0708 cm^3
• 极化性: 31.920671 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -1.45
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8